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	hartrees
Energy at 0K	-209.894880
Energy at 298.15K	-209.899301
Nuclear repulsion energy	140.619394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3092	4.21
2	A	3103	3068	8.74
3	A	3078	3042	1.34
4	A	2972	2938	8.12
5	A	2238	2212	17.79
6	A	1639	1620	16.18
7	A	1435	1419	20.84
8	A	1380	1365	9.29
9	A	1348	1333	4.89
10	A	1223	1209	0.63
11	A	1090	1078	0.14
12	A	950	940	16.77
13	A	893	883	3.99
14	A	647	640	1.57
15	A	380	376	0.19
16	A	151	149	4.25
17	A	3030	2996	6.13
18	A	1432	1415	11.10
19	A	1021	1009	0.46
20	A	942	931	0.50
21	A	724	716	41.04
22	A	513	507	4.73
23	A	278	275	2.58
24	A	150	148	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	0.256	0.000
N2	-2.246	-0.331	0.000
C3	0.000	0.991	0.000
H4	-0.096	2.082	0.000
C5	1.223	0.404	0.000
H6	2.093	1.072	0.000
C7	1.496	-1.066	0.000
H8	0.571	-1.661	0.000
H9	2.097	-1.346	0.884
H10	2.097	-1.346	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1783	1.4285	2.1466	2.4519	3.4169	3.0249	2.6267	3.7921	3.7921
N2	1.1783		2.6067	3.2322	3.5459	4.5606	3.8136	3.1150	4.5466	4.5466
C3	1.4285	2.6067		1.0951	1.3564	2.0948	2.5434	2.7132	3.2620	3.2620
H4	2.1466	3.2322	1.0951		2.1345	2.4115	3.5276	3.8023	4.1644	4.1644
C5	2.4519	3.5459	1.3564	2.1345		1.0972	1.4947	2.1657	2.1465	2.1465
H6	3.4169	4.5606	2.0948	2.4115	1.0972		2.2191	3.1285	2.5742	2.5742
C7	3.0249	3.8136	2.5434	3.5276	1.4947	2.2191		1.1006	1.1050	1.1050
H8	2.6267	3.1150	2.7132	3.8023	2.1657	3.1285	1.1006		1.7916	1.7916
H9	3.7921	4.5466	3.2620	4.1644	2.1465	2.5742	1.1050	1.7916		1.7682
H10	3.7921	4.5466	3.2620	4.1644	2.1465	2.5742	1.1050	1.7916	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.930	C1	C3	C5	123.365
N2	C1	C3	178.931	C3	C5	H6	116.854
C3	C5	C7	126.201	H4	C3	C5	120.705
C5	C7	H8	112.226	C5	C7	H9	110.419
C5	C7	H10	110.419	H6	C5	C7	116.945
H8	C7	H9	108.645	H8	C7	H10	108.645
H9	C7	H10	106.285

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.080
2	N	-0.478
3	C	0.255
4	H	0.183
5	C	0.052
6	H	0.163
7	C	-0.678
8	H	0.199
9	H	0.192
10	H	0.192

	x	y	z	Total
	4.193	1.100	0.000	4.335
CHELPG
AIM
ESP

	x	y	z
x	11.706	0.012	0.000
y	0.012	7.437	0.000
z	0.000	0.000	5.152

<r²>	128.262
(<r²>)^1/2	11.325

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)